import tempfile from pathlib import Path from tests import golden_data from haddock.clis import cli_score import io from contextlib import redirect_stdout import os def test_cli_score(): """Test the haddock3-score CLI.""" pdb_f = Path(golden_data, "protprot_complex_1.pdb") # tempdir with tempfile.TemporaryDirectory(dir=".") as tmpdir: # parsing f = io.StringIO() with redirect_stdout(f): cli_score.main(pdb_f, tmpdir, full=True, keep_all=False) out = f.getvalue().split(os.linesep) assert out[-3].startswith("> HADDOCK-score (emscoring) = ") assert out[-2].startswith("> vdw") # now changing some weitght f = io.StringIO() with redirect_stdout(f): cli_score.main(pdb_f, tmpdir, full=True, keep_all=False, w_vdw=0.5) out = f.getvalue().split(os.linesep) assert out[4].startswith("> HADDOCK-score = (0.5 * vdw) + ") # now putting some non-standard emscoring parameters kwargs_dict = { "elecflag": "False", # this is a boolean "epsilon": "2.0", # this is a float "nemsteps": "100", # this is an int } f = io.StringIO() with redirect_stdout(f): cli_score.main(pdb_f, tmpdir, full=True, keep_all=False, **kwargs_dict) out = f.getvalue().split(os.linesep) assert out[0].startswith( "* ATTENTION * Value (False) of parameter elecflag different from default" ) assert out[1].startswith( "* ATTENTION * Value (2.0) of parameter epsilon different from default" ) assert out[2].startswith( "* ATTENTION * Value (100) of parameter nemsteps different from default" ) # check the used parameters assert out[4].startswith("used emscoring parameters: ") assert out[4].split("elecflag':")[1].split(",")[0].strip() == "False" assert out[-3].startswith("> HADDOCK-score (emscoring) = ")